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CID 46121383

PubChem CID
46121383
Structure
CID 46121383_small.png
Molecular Formula
Status
Non-live
Molecular Weight
489.6 g/mol
Dates
  • Create:
    2010-06-22

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 46121383.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2,6-dimethoxy-N-[4-[4-[2-(4-methoxyphenyl)acetyl]piperazin-1-yl]phenyl]benzamide

2.1.2 InChI

InChI=1S/C28H31N3O5/c1-34-23-13-7-20(8-14-23)19-26(32)31-17-15-30(16-18-31)22-11-9-21(10-12-22)29-28(33)27-24(35-2)5-4-6-25(27)36-3/h4-14H,15-19H2,1-3H3,(H,29,33)

2.1.3 InChIKey

UOCOGYAVAQHRMT-UHFFFAOYSA-N

2.1.4 SMILES

COC1=CC=C(C=C1)CC(=O)N2CCN(CC2)C3=CC=C(C=C3)NC(=O)C4=C(C=CC=C4OC)OC

2.2 Molecular Formula

C28H31N3O5

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
489.6 g/mol
Property Name
XLogP3-AA
Property Value
3.7
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Property Name
Rotatable Bond Count
Property Value
8
Property Name
Exact Mass
Property Value
489.22637110 g/mol
Property Name
Monoisotopic Mass
Property Value
489.22637110 g/mol
Property Name
Topological Polar Surface Area
Property Value
80.3 A^2
Property Name
Heavy Atom Count
Property Value
36
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
685
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
0
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Property Name
Defined Bond Stereocenter Count
Property Value
0
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Property Name
Covalently-Bonded Unit Count
Property Value
1
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS